Disseminating a warning message to evacuate: A simulation study of the behaviour of neighbours

Large-scale evacuations are a recurring theme on news channels, whether in response to major natural or manmade disasters. The role of warning dissemination is a key part in the success of such large-scale evacuations and its inadequacy in certain cases has been a ‘primary contribution to deaths and injuries’ (Hayden et al., 2007). Along with technology-driven ‘official warning channels’ (e.g. sirens, mass media), the role of unofficial channel (e.g. neighbours, personal contacts, volunteer wardens) has proven to be significant in warning the public of the need to evacuate. Although post-evacuation studies identify the behaviours of evacuees as disseminators of the warning message, there has not been a detailed study that quantifies the effects of such behaviour on the warning message dissemination. This paper develops an Agent-Based Simulation (ABS) model of multiple agents (evacuee households) in a hypothetical community to investigate the impact of behaviour as an unofficial channel on the overall warning dissemination. Parameters studied include the percentage of people who warn their neighbours, the efficiency of different official warning channels, and delay time to warn neighbours. Even with a low proportion of people willing to warn their neighbour, the results showed considerable impact on the overall warning dissemination.     

Multiple Statistical models for simulation and prediction of nonlinear processes

The paper describes a parameterisation procedure for multiple nonlinear equations with intercepts. These equations may consist of numerous members with few practical limitations on their structure. Examples are given on the application of the procedure to simulation in the areas of chemical technology and hydrology. Advantages of the proposed method are simplicity of the fitting procedure, high accuracy of simulations and more reliable simulations beyond the calibration range     

Modeling,stability and the activity assessment of glutathione reductase from Streptococcus Thermophilus; Insights from the in-silico simulation study

Antioxidant enzymes (AEs) are the main parts of the natural barriers of the body which deactivate the oxidant factors. To discover and understand their structures and function will deserve a deeper investigation. Accordingly, as an AE of probiotic strains, glutathione reductase of Streptococcus thermophilus (GRst), is characterized and modeled by in-silico methods. The investigation indicated the physicochemical properties of the enzyme and estimated its half-life of being more than 10 h. The analysis revealed that the enzyme is composed of 86 strands, 123 helices, and 241 random coils. Homology modeling of the GRst led to the construction of the enzyme’s 3D model that 62% of which is analogous to the glutathione reductase of Escherichia Coli (GRec), and which is qualitatively high in terms of Molpdf, ERRAT, Verify-3D and Ramachandran scores. Moreover, the structural stability of the model was substantiated within 10 and 20 ns at 400 and 300 K, respectively. Interestingly, these data showed that the enzyme is more stable than GRec at 400 K. In other words, the active cavity of the constructed model is characteristic of 38 amino acid residues within 4 Å around the NADPH and GSSG as corresponding ligands of GRst. Noteworthy, herein is the fact that, CYS40 and CYS45 are specified as the active site residues of this enzyme. Furthermore, the interaction assays of the model support its antioxidant capability which is even more than that of GRec.In general, these data provide a new model of AEs being inclusive of high antioxidant capacity and thermostability.     

Stochastic preference analysis in numerical preference relations

Numerical preference relations (NPRs) consisting of numerical judgments can be considered as a general form of the existing preference relations, such as multiplicative preference relations (MPRs), fuzzy preference relations (FPRs), interval MPRs (IV-MPRs) and interval FPRs (IV-FPRs). On the basis of NPRs, we develop a stochastic preference analysis (SPA) method to aid the decision makers (DMs) in decision making. The numerical judgments in NPRs can also be characterized by different probability distributions in accordance with practice. By exploring the judgment space of NPRs, SPA produces several outcomes including the rank acceptability index, the expected priority vector, the expected rank and the confidence factor. The outcomes are obtained by Monte Carlo simulation with at least 95% confidence degree. Based on the outcomes, the DMs can choose some of them which they find most useful to make reliable decisions.     

峨山褐煤的分子结构和分子模拟

作为重要的化石能源，褐煤资源潜力巨大、分布广泛但综合利用率低。研究褐煤的分子结构模型，有助于预测褐煤在热解、液化和气化过程中的化学反应机理及反应路径，进而提高褐煤的综合应用水平。以云南峨山褐煤为研究对象，利用傅里叶变换红外光谱、13C核磁共振波谱及X射线光电子能谱等分析测试方法，获取了峨山褐煤的含碳、含氧及含氮结构参数。在此基础上，借助Gaussian 09计算平台，采用量子化学建模的方法构建并优化了峨山褐煤的分子结构模型。研究结果表明：峨山褐煤的芳碳率为39.20%，芳香碳结构主要为苯和萘，且芳香桥头碳与周边碳的比值χ_b为0.07；脂碳率为49.51%，脂肪碳结构主要为亚甲基，季碳和氧接脂碳；氧原子主要存在于羟基、醚氧、羰基和羧基结构中；含氮结构则以吡啶为主。基于元素分析、13C 核磁共振波谱分析，又经过热重实验消除褐煤中残余水分的影响后，计算出峨山褐煤的分子式为C₁₅₃H₁₃₇O₃₅N₂。依据分子式及分析结果计算出峨山褐煤的结构单元含量并构建出其初始结构模型，采用半经验法PM 3基组及密度泛函理论M06-2X/3-21G基组对初始分子构型进行优化。优化后的分子模型具有明显的三维立体特征，芳香环之间较为分散且在空间中排列不规则，芳香簇主要通过亚甲基、醚氧基、羰基、酯基和脂肪环连接，含氧官能团主要分布在分子边缘，脂肪族侧链较多。对优化后的分子模型进行振动频率计算进而获得了分子模型的模拟红外光谱，其与实验红外谱图吻合度良好，证明了峨山褐煤分子结构模型的准确性、合理性。分子结构模型的构建有利于直观地了解峨山褐煤的分子结构特征，从而有助于从微观分子角度研究峨山褐煤的宏观性质。同时，峨山褐煤分子结构模型可为其在热解、液化和气化等领域研究中提供理论指导。     

Volatility estimation for stochastic project value models

One of the key parameters in modeling capital budgeting decisions for investments with embedded options is the project volatility. Most often, however, there is no market or historical data available to provide an accurate estimate for this parameter. A common approach to estimating the project volatility in such instances is to use a Monte Carlo simulation where one or more sources of uncertainty are consolidated into a single stochastic process for the project cash flows, from which the volatility parameter can be determined. Nonetheless, the simulation estimation method originally suggested for this purpose systematically overstates the project volatility, which can result in incorrect option values and non-optimal investment decisions. Examples that illustrate this issue numerically have appeared in several recent papers, along with revised estimation methods that address this problem. In this article, we extend that work by showing analytically the source of the overestimation bias and the adjustment necessary to remove it. We then generalize this development for the cases of levered cash flows and non-constant volatility. In each case, we use an example problem to show how a revised estimation methodology can be applied.     

Dynamics of the rotational degrees of freedom in an undercooled crystal of cyanoadamantane

Results of molecular dynamics are presented for a simple model of cyanoadamantane crystal. Rotator cubic phase was simulated over a wide range of temperatures. In this system, glass formation is not induced by quenched diluted disorder, but it occurs similarly to conventional glasses. Simulations have shown that the system evolves from free small-step rotational diffusion to jump like motion. The results obtained with this model are used to discuss the validity of the Mode Coupling Theory (MCT) predictions.     

Multidimensional space groups: Tables and standards

The previous speakers have dealt with tangible physical objects; I am to deal with organizational and symbolic problems. The symbolic problems are of greater scientific importance, but I must begin with those of human organization and in particular with the structure of the International Union of Crystallography (acronym IUCr).     

Quantum simulation of zero-temperature quantum phases and incompressible states of light via non-Markovian reservoir engineering techniques

We review recent theoretical developments on the stabilization of strongly correlated quantum fluids of light in driven-dissipative photonic devices through novel non-Markovian reservoir engineering techniques. This approach allows one to compensate losses and refill selectively the photonic population so as to sustain a desired steady state. It relies in particular on the use of a frequency-dependent incoherent pump, which can be implemented, e.g., via embedded two-level systems maintained at a strong inversion of population. As specific applications of these methods, we discuss the generation of Mott Insulator (MI) and Fractional Quantum Hall (FQH) states of light. As a first step, we present the case of a narrowband emission spectrum and show how this allows for the stabilization of MI and FQH states under the condition that the photonic states are relatively flat in energy. As soon as the photonic bandbwidth becomes comparable to the emission linewidth, important non-equilibrium signatures and entropy generation appear, and a novel dissipative phase transition from a Mott Insulating state toward a superfluid (SF) phase is unveiled. As a second step, we review a more advanced configuration based on reservoirs with a broadband frequency distribution, and we highlight the potential of this configuration for the quantum simulation of equilibrium quantum phases at zero temperature with tunable chemical potential. As a proof of principle, we establish the applicability of our scheme to the Bose–Hubbard model by confirming the presence of a perfect agreement with the ground-state predictions both in the Mott insulating and superfluid regions, and more generally in all parts of the parameter space. Future prospects towards the quantum simulation of more complex configurations are finally outlined, along with a discussion of our scheme as a concrete realization of quantum annealing.